LAMMPS (23 Jun 2017)
  using 1 OpenMP thread(s) per MPI task
units lj
atom_style ellipsoid
boundary p p p
read_data Data_region
  orthogonal box = (0 0 0) to (60 60 60)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3 atoms
  3 ellipsoids
  reading velocities ...
  3 velocities
#------------------------------------#
region the_wall block 20. 40. 20. 40. 20. 40. side out
#------------------------------------#
pair_style resquared 1
pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
#------------------------------------#
timestep 0.0005
#------------------------------------#

fix EES_block all wall/region/ees the_wall 10. 1. 20
#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#

thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3]

fix NVE all nve/asphere
#------------------------------------#
compute qw all  property/atom quatw
compute qi all  property/atom quati
compute qj all  property/atom quatj
compute qk all  property/atom quatk
#------------------------------------#
thermo 500
#dump 1 all custom 1000 dump_region id type x y z c_qw c_qi c_qj c_qk
run 50000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.3
  ghost atom cutoff = 1.3
  binsize = 0.65, bins = 93 93 93
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair resquared, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.722 | 5.754 Mbytes
Step Temp Press TotEng f_EES_block[1] f_EES_block[3] 
       0    161.26842 0.0014932261    161.26842 -0.00042715909 -0.00015747012 
     500    161.26864 0.0014932281    161.26864 -0.00055836679 -0.00017557792 
    1000    161.26891 0.0014932306    161.26891 -0.00075239934 -0.00019646897 
    1500    161.26926 0.0014932339    161.26926 -0.0010543331 -0.0002206925 
    2000    161.26975 0.0014932385    161.26975 -0.0015566164 -0.00024893301 
    2500    161.27047 0.0014932451    161.27047 -0.0024700842 -0.00028205104 
    3000    161.27163 0.0014932558    161.27163 -0.0043191186 -0.00032113859 
    3500    161.27364 0.0014932745    161.27364 -0.0073109231 -0.00036759584 
    4000    161.26391 0.0014931843    161.26391    0.2453813 -0.00042323837 
    4500    77.783029 0.00072021324    77.783029    4908.2333 -0.00049044991 
    5000    160.23852   0.00148369    160.23852   0.13220034 -0.00057240356 
    5500     160.2431 0.0014837324     160.2431 -0.0072005112 -0.00067338844 
    6000    160.24148 0.0014837174    160.24148 -0.0040896209 -0.0007993028 
    6500    160.24071 0.0014837103    160.24071 -0.0023574992 -0.00095841662 
    7000    160.24038 0.0014837072    160.24038 -0.001495267 -0.001162584 
    7500    160.24031 0.0014837066    160.24031 -0.0010172907 -0.0014292316 
    8000    160.24043 0.0014837077    160.24043 -0.00072823316 -0.0017847384 
    8500    160.24073 0.0014837105    160.24073 -0.00054165121 -0.0022704187 
    9000    160.24121 0.0014837149    160.24121 -0.00041506183 -0.0029536182 
    9500    160.24192 0.0014837215    160.24192 -0.00032574317 -0.0039493769 
   10000    160.24293 0.0014837308    160.24293 -0.00026069929 -0.0054649542 
   10500     160.2444 0.0014837444     160.2444 -0.00021208476 -0.0078936604 
   11000     160.2466 0.0014837648     160.2466 -0.00017494913 -0.011981095 
   11500    160.25001 0.0014837964    160.25001 -0.00014605132 -0.018414768 
   12000    160.25411 0.0014838343    160.25411 -0.00012320207 -0.0069059119 
   12500    160.18929 0.0014832342    160.18929 -0.00010488251    1.4672359 
   13000    127.86814 0.0011839642    127.86814 -9.0014128e-05    1420.4476 
   13500    154.09961 0.0014268483    154.09961 -7.7815401e-05    5.4703004 
   14000    154.31359 0.0014288295    154.31359 -6.7709777e-05  0.025351973 
   14500     154.3112 0.0014288074     154.3112 -5.9265083e-05 -0.020243217 
   15000    154.30773 0.0014287753    154.30773 -5.2152714e-05 -0.013791198 
   15500    154.30551 0.0014287547    154.30551 -4.6119584e-05 -0.0090829354 
   16000    154.30409 0.0014287415    154.30409 -4.0968492e-05 -0.0062748728 
   16500    154.30315 0.0014287329    154.30315 -3.6544144e-05 -0.004532774 
   17000    154.30254 0.0014287272    154.30254 -3.2723062e-05 -0.003394041 
   17500    154.30216 0.0014287237    154.30216 -2.9406189e-05 -0.0026153428 
   18000    154.30195 0.0014287218    154.30195 -2.6513408e-05 -0.0020627306 
   18500    154.30188 0.0014287211    154.30188 -2.397943e-05 -0.0016584214 
   19000    154.30194 0.0014287216    154.30194 -2.1750674e-05 -0.0013550174 
   19500     154.3021 0.0014287232     154.3021 -1.9782885e-05 -0.0011224153 
   20000    154.30239 0.0014287258    154.30239 -1.8039282e-05 -0.00094080826 
   20500    154.30279 0.0014287295    154.30279 -1.6489128e-05 -0.00079676335 
   21000    154.30332 0.0014287345    154.30332 -1.5106598e-05 -0.00068092925 
   21500    154.30401 0.0014287409    154.30401 -1.3869884e-05 -0.000586646 
   22000    154.30489  0.001428749    154.30489 -1.2760487e-05 -0.00050907464 
   22500    154.30601 0.0014287593    154.30601 -1.1762643e-05 -0.00044463657 
   23000    154.30743 0.0014287725    154.30743 -1.0862863e-05 -0.00039064328 
   23500    154.30924 0.0014287893    154.30924 -1.004956e-05 -0.00034504622 
   24000    154.31159  0.001428811    154.31159 -9.3127419e-06 -0.0003062645 
   24500    154.31464 0.0014288393    154.31464 8.7817413e-06 -0.00027306395 
   25000    154.31848 0.0014288748    154.31848 9.4348998e-06 -0.00024447093 
   25500    154.32222 0.0014289094    154.32222 1.0150613e-05 -0.00021970994 
   26000    154.31667 0.0014288581    154.31667 1.0936298e-05 -0.0001981578 
   26500    154.19679 0.0014277481    154.19679 1.1800434e-05 -0.00017930967 
   27000    151.70582 0.0014046835    151.70582 1.2752738e-05 -0.00016275349 
   27500    144.06864 0.0013339689    144.06864 1.3804382e-05 -0.00014815061 
   28000    153.30039 0.0014194481    153.30039 1.4968247e-05 -0.00013522085 
   28500    153.70626 0.0014232061    153.70626 1.6259237e-05 -0.00012373107 
   29000    153.73143 0.0014234392    153.73143 1.7694652e-05 -0.00011348611 
   29500    153.72942 0.0014234205    153.72942 1.9294649e-05 -0.0001043218 
   30000    153.72536  0.001423383    153.72536 2.1082798e-05 -9.6099303e-05 
   30500    153.72189 0.0014233508    153.72189 2.3086777e-05 -8.8700684e-05 
   31000    153.71915 0.0014233255    153.71915 2.533922e-05 -8.2025314e-05 
   31500    153.71701 0.0014233056    153.71701 2.7878775e-05 -7.5986974e-05 
   32000     153.7153 0.0014232898     153.7153 3.0751438e-05 -7.05115e-05 
   32500    153.71392 0.0014232771    153.71392 3.4012214e-05 -6.5534861e-05 
   33000     153.7128 0.0014232667     153.7128 3.7727241e-05 -6.1001578e-05 
   33500    153.71187  0.001423258    153.71187 4.1976497e-05 -5.686342e-05 
   34000    153.71109 0.0014232508    153.71109 4.6857282e-05 -5.3078322e-05 
   34500    153.71043 0.0014232447    153.71043 5.2488748e-05 -4.9609488e-05 
   35000    153.70987 0.0014232395    153.70987 5.9017833e-05 -4.6424634e-05 
   35500    153.70939 0.0014232351    153.70939 6.6627108e-05 -4.3495356e-05 
   36000    153.70898 0.0014232313    153.70898 7.5545279e-05 -4.0796599e-05 
   36500    153.70863  0.001423228    153.70863 8.6061387e-05 -3.8306204e-05 
   37000    153.70832 0.0014232252    153.70832 9.8544264e-05 -3.6004526e-05 
   37500    153.70806 0.0014232227    153.70806 0.00011346953 -3.3874109e-05 
   38000    153.70783 0.0014232207    153.70783 0.00013145761 -3.1899404e-05 
   38500    153.70764 0.0014232189    153.70764 0.00015332826 -3.0066532e-05 
   39000    153.70748 0.0014232174    153.70748 0.00018017988 -2.836308e-05 
   39500    153.70736 0.0014232163    153.70736 0.00021350768 -2.6777922e-05 
   40000    153.70726 0.0014232154    153.70726 0.00025538329 -2.5301066e-05 
   40500    153.70719 0.0014232147    153.70719 0.00030873482 -2.3923522e-05 
   41000    153.70716 0.0014232145    153.70716 0.00037779644 -2.2637186e-05 
   41500    153.70717 0.0014232145    153.70717 0.00046885357 -2.1434741e-05 
   42000    153.70722  0.001423215    153.70722 0.00059152584 -2.0309568e-05 
   42500    153.70733  0.001423216    153.70733 0.00076107465 -1.9255668e-05 
   43000    153.70751 0.0014232177    153.70751 0.0010027741 -1.82676e-05 
   43500     153.7078 0.0014232203     153.7078 0.0013607156 -1.7340414e-05 
   44000    153.70823 0.0014232244    153.70823 0.0019168919 -1.6469607e-05 
   44500    153.70891 0.0014232306    153.70891 0.0028362183 -1.5651071e-05 
   45000    153.70999 0.0014232407    153.70999 0.0044814624 -1.4881056e-05 
   45500    153.71183 0.0014232577    153.71183 0.0076783372 -1.4156133e-05 
   46000    153.71504 0.0014232874    153.71504  0.012021529 -1.347316e-05 
   46500    153.70337 0.0014231794    153.70337  -0.27386631 -1.2829258e-05 
   47000    109.96863 0.0010182281    109.96863   -1552.3264 -1.2221783e-05 
   47500    56.442204  0.000522613    56.442204  -0.62595366 -1.1648303e-05 
   48000    56.439532 0.00052258826    56.439532  0.015282177 -1.1106581e-05 
   48500    56.439907 0.00052259173    56.439907   0.01178542 -1.0594552e-05 
   49000     56.44015 0.00052259399     56.44015 0.0080268131 -1.0110314e-05 
   49500    56.440316 0.00052259552    56.440316 0.0061338692 -9.6521057e-06 
   50000    56.440444 0.0005225967    56.440444  0.005195231 -9.2183009e-06 
Loop time of 0.483531 on 4 procs for 50000 steps with 3 atoms

Performance: 4467138.628 tau/day, 103405.987 timesteps/s
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0032809  | 0.010859   | 0.013737   |   4.2 |  2.25
Neigh   | 0.037744   | 0.039156   | 0.042488   |   1.0 |  8.10
Comm    | 0.19775    | 0.2088     | 0.21768    |   1.8 | 43.18
Output  | 0.0028036  | 0.0030343  | 0.0035536  |   0.6 |  0.63
Modify  | 0.011325   | 0.032141   | 0.039636   |   6.7 |  6.65
Other   |            | 0.1895     |            |       | 39.20

Nlocal:    0.75 ave 1 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost:    1.75 ave 3 max 1 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 210
Dangerous builds = 0

Total wall time: 0:00:00
